“…To generate multiple chemically diverse training and test sets, we used a combination of principal component analysis (PCA) and self-organizing mapping (SOM) neural networks to split the modeling data set characterized by PaDEL-descriptors. After preliminary selection of descriptors by the mean decrease impurity (MDI) method, the HQPSO algorithm was used to select the key descriptors. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In the third experiment, participants were assigned to padel training (n = 12) or specific on-court neuromuscular technical actions (n = 12). …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The practice of racket sports has had an exponential growth in the last decade, along with it, the scientific interest in researching the different disciplines: badminton, padel, table tennis, tennis, and squash. However, most research has focused on the technical and tactical field. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…For comparison, a model based on PaDEL descriptors that depends on unequivocal structural assignment was developed using the same dataset. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…We have used freely available PaDEL software for computing molecular fingerprints/descriptors of the molecules for developing prediction models. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…It integrates multiple state-of-the-art packages (i.e., Pybel, CDK, RDKit, BlueDesc, Chemopy, PaDEL and jCompoundMapper) for computing molecular descriptors and fingerprints. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…To this end, we have established a library of relevant homeobox family inhibitors and developed a high-throughput in silico screening strategy against homeodomain of MEIS proteins using the AutoDock Vina and PaDEL-ADV platform. We have screened over a million druggable small molecules in silico and selected putative MEIS inhibitors (MEISi) with no predicted cytotoxicity or cardiotoxicity. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The best QSAR model was developed using the 5-fold cross-validation Neural Network in Orange, and it was based on five PaDEL descriptors with an accuracy and sensitivity of 83%. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Molecular descriptors were calculated using ‘PaDEL’ and ‘ChemDes’ software, and then redundant and non-significant descriptors were eliminated by a module in ‘QSARINS ver. 2.2.2’. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…A weighted k-nearest neighbor approach was adopted using a minimum number of required descriptors calculated using PaDEL, an open-source software. The genetic algorithms selected only the most pertinent and mechanistically interpretable descriptors (2–15, with an average of 11 descriptors). …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Continuous molecular descriptors, binary fingerprints, and fragment counts were generated using PaDEL, and pKa prediction models were created using three machine learning methods, (1) support vector machines (SVM) combined with k-nearest neighbors (kNN), (2) extreme gradient boosting (XGB) and (3) deep neural networks (DNN). …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…To address this complex problem, systemic effect levels were modeled at the study-level by leveraging study covariates (e.g., study type, strain, administration route) in addition to multiple descriptor sets, including chemical (ToxPrint, PaDEL, and Physchem), biological (ToxCast), and kinetic descriptors. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso